Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / mcocdawc/chemcoord issues and pull requests
#132 - added more types
Pull Request -
State: open - Opened by mcocdawc 8 days ago
#131 - added contextmanager to temporarily change element data
Pull Request -
State: closed - Opened by mcocdawc 15 days ago
#130 - pass on kwargs to pyscf Mole constructor
Pull Request -
State: closed - Opened by mcocdawc 16 days ago
#129 - explicitly ignore wrong error
Pull Request -
State: closed - Opened by mcocdawc 18 days ago
#128 - use later version for mypy
Pull Request -
State: closed - Opened by mcocdawc 18 days ago
#127 - Type hinting
Pull Request -
State: closed - Opened by mcocdawc 20 days ago
- 1 comment
Labels: enhancement, maintenance
#126 - support also 3.13
Pull Request -
State: closed - Opened by mcocdawc 22 days ago
#125 - Fix the dummy insertion issue
Issue -
State: open - Opened by mcocdawc 23 days ago
Labels: bug, high priority
#124 - add more typing
Issue -
State: open - Opened by mcocdawc 24 days ago
Labels: enhancement, maintenance
#123 - Small fixes
Pull Request -
State: closed - Opened by mcocdawc 24 days ago
- 1 comment
Labels: maintenance, documentation
#122 - Added B matrix functionality
Pull Request -
State: open - Opened by nwhel 25 days ago
- 2 comments
#121 - added additional test for `get_fragment` and a comment
Pull Request -
State: closed - Opened by mcocdawc 25 days ago
- 1 comment
#120 - does get_fragment produce expected behavior?
Issue -
State: closed - Opened by bkmi 26 days ago
- 2 comments
Labels: maintenance
#119 - Use easy parallelization
Pull Request -
State: closed - Opened by mcocdawc 26 days ago
- 1 comment
#118 - removed future
Pull Request -
State: closed - Opened by mcocdawc 26 days ago
- 1 comment
Labels: enhancement
#117 - Use easy parallelization
Pull Request -
State: closed - Opened by mcocdawc 26 days ago
- 2 comments
#116 - Use numpy functions
Pull Request -
State: closed - Opened by mcocdawc 26 days ago
- 1 comment
#115 - Implement support for redundant internal coordinates.
Issue -
State: open - Opened by mcocdawc 26 days ago
Labels: enhancement
#114 - Add parallelization where possible
Issue -
State: open - Opened by mcocdawc 26 days ago
- 1 comment
Labels: maintenance
#113 - Replace jitted functions with numpy where possible
Issue -
State: closed - Opened by mcocdawc 26 days ago
Labels: maintenance
#112 - support pyscf
Pull Request -
State: closed - Opened by mcocdawc 29 days ago
- 1 comment
#111 - Reorganise namespaces
Pull Request -
State: closed - Opened by mcocdawc about 1 month ago
- 1 comment
#110 - improve namespace structure
Issue -
State: closed - Opened by mcocdawc about 1 month ago
Labels: maintenance, good first issue
#109 - also build the documentation as part of test suite
Pull Request -
State: closed - Opened by mcocdawc about 1 month ago
- 1 comment
#108 - enforce more checks
Pull Request -
State: closed - Opened by mcocdawc about 1 month ago
- 1 comment
#107 - Improve documentation building
Issue -
State: open - Opened by mcocdawc about 1 month ago
Labels: maintenance, documentation, good first issue
#106 - Ruff check
Pull Request -
State: closed - Opened by mcocdawc about 1 month ago
- 1 comment
#105 - Ruff check
Pull Request -
State: closed - Opened by mcocdawc about 1 month ago
#104 - Ruff format
Pull Request -
State: closed - Opened by mcocdawc about 1 month ago
- 1 comment
#103 - Fixed xyz parsing bug #102
Pull Request -
State: closed - Opened by mcocdawc about 1 month ago
- 1 comment
#102 - Cartesian.get_zmat() fails
Issue -
State: closed - Opened by pjknowles 7 months ago
- 4 comments
Labels: bug
#101 - Small maintenance
Pull Request -
State: closed - Opened by mcocdawc 9 months ago
- 1 comment
#100 - updated URLs in README to point to raw images
Pull Request -
State: closed - Opened by mcocdawc 9 months ago
#99 - adjusting logo position
Pull Request -
State: closed - Opened by mcocdawc 9 months ago
#98 - specified format of README in setup.py
Pull Request -
State: closed - Opened by mcocdawc 9 months ago
#97 - Updates to doc
Pull Request -
State: closed - Opened by mcocdawc 9 months ago
#96 - bumped up version number
Pull Request -
State: closed - Opened by mcocdawc 9 months ago
#95 - Logos in doc
Pull Request -
State: closed - Opened by mcocdawc 9 months ago
- 1 comment
#94 - Replace numba generated jit
Pull Request -
State: closed - Opened by mcocdawc 10 months ago
- 2 comments
#93 - change the origin
Issue -
State: closed - Opened by carltta about 1 year ago
- 11 comments
Labels: question
#92 - Interpolation in internal coordinates
Issue -
State: closed - Opened by LeonardoBarneschi over 1 year ago
- 3 comments
Labels: question, documentation
#91 - fixed missing closing character
Pull Request -
State: closed - Opened by mcocdawc over 1 year ago
#90 - update installation instructions and add maintainers
Pull Request -
State: closed - Opened by mcocdawc over 1 year ago
- 1 comment
Labels: documentation
#89 - got rid of pkg_ressources
Pull Request -
State: closed - Opened by mcocdawc over 1 year ago
- 1 comment
#88 - get_bonds() failing
Issue -
State: closed - Opened by p-walt over 1 year ago
- 3 comments
#87 - Prepare new version
Pull Request -
State: closed - Opened by mcocdawc over 1 year ago
- 1 comment
#86 - Improved gradients
Pull Request -
State: closed - Opened by mcocdawc over 1 year ago
- 1 comment
Labels: bug
#85 - Better indexing
Pull Request -
State: closed - Opened by mcocdawc over 1 year ago
- 1 comment
#84 - # Feature to extract all the bonds, bond lengths, bond angles and dihedrals from a given Molecule
Issue -
State: closed - Opened by Mayank447 over 1 year ago
- 5 comments
Labels: enhancement
#83 - Indexing of columns via attributes
Issue -
State: closed - Opened by mcocdawc over 1 year ago
- 1 comment
Labels: enhancement
#82 - Change readme
Pull Request -
State: closed - Opened by mcocdawc over 1 year ago
- 1 comment
#81 - Fix remaining indexer problems
Pull Request -
State: closed - Opened by mcocdawc over 1 year ago
#80 - fix remamining indexers
Pull Request -
State: closed - Opened by mcocdawc over 1 year ago
- 1 comment
#79 - Fixed Pandas Issue
Pull Request -
State: closed - Opened by Mayank447 over 1 year ago
- 3 comments
#78 - Pandas 1.5 warning 2.0 failure
Issue -
State: closed - Opened by ghutchis over 1 year ago
- 4 comments
Labels: bug
#77 - Fix character set issues with README.rst
Pull Request -
State: closed - Opened by ghutchis over 1 year ago
- 2 comments
#76 - Numba deprecation warning
Issue -
State: closed - Opened by ghutchis over 1 year ago
- 6 comments
#75 - Adding a conda-forge recipe
Issue -
State: closed - Opened by ghutchis over 1 year ago
- 7 comments
Labels: enhancement
#74 - Implement a better append method for Z-matrices
Issue -
State: open - Opened by mcocdawc almost 3 years ago
Labels: enhancement
#73 - Difficulty in comparing Zmatrices
Issue -
State: closed - Opened by RaphaelRobidas almost 3 years ago
- 2 comments
Labels: question, documentation
#72 - Error during reading of .xyz file
Issue -
State: closed - Opened by p-walt almost 3 years ago
- 5 comments
Labels: maintenance
#71 - Bump numpy from 1.20 to 1.21.0
Pull Request -
State: closed - Opened by dependabot[bot] about 3 years ago
- 2 comments
Labels: dependencies
#70 - Eckhard conditions
Pull Request -
State: closed - Opened by mcocdawc about 3 years ago
#69 - Way to generate z-matrix that doesn't conserve translational position.
Issue -
State: closed - Opened by p-walt over 3 years ago
- 2 comments
#68 - deprecation warnings
Pull Request -
State: closed - Opened by mcocdawc over 3 years ago
- 2 comments
#67 - Use CircleCI codecov orb
Issue -
State: closed - Opened by mcocdawc over 3 years ago
Labels: maintenance
#66 - Ship new version
Issue -
State: closed - Opened by mcocdawc over 4 years ago
Labels: maintenance
#65 - Compatibility with pandas 1
Pull Request -
State: closed - Opened by NicoRicardi almost 5 years ago
- 3 comments
#64 - get_bonds() could not define some bonds
Issue -
State: closed - Opened by arifin-chemist89 almost 5 years ago
- 4 comments
Labels: question
#63 - Zmat.sort_index() returns pandas Dataframe instead of Zmat object
Issue -
State: closed - Opened by timloose about 5 years ago
- 2 comments
#62 - get_zmat generates non-existent dihedral angles (version 2.0.4)
Issue -
State: closed - Opened by em819 about 5 years ago
- 3 comments
Labels: bug
#61 - ZMAT construction
Issue -
State: closed - Opened by sarahkha over 5 years ago
- 1 comment
#60 - Substitution function?
Issue -
State: closed - Opened by sarahkha over 5 years ago
- 4 comments
Labels: question
#59 - chemcoord.xyz_functions.concat
Issue -
State: closed - Opened by sarahkha over 5 years ago
- 1 comment
Labels: question
#58 - reading zmatrix issue
Issue -
State: closed - Opened by Balasubra over 5 years ago
- 7 comments
Labels: bug
#57 - changing ONLY the position of the origin
Issue -
State: closed - Opened by oferfi over 6 years ago
- 1 comment
#56 - Advertise on StackExchange
Issue -
State: open - Opened by mcocdawc over 6 years ago
#55 - Numba cache bug for conda package
Issue -
State: closed - Opened by mcocdawc over 6 years ago
- 2 comments
Labels: bug, help wanted
#54 - problem with load keyword for SortedSet...
Issue -
State: closed - Opened by TermeHansen about 7 years ago
- 6 comments
#53 - Unresolved Dependency with conda install
Issue -
State: closed - Opened by nspiller over 7 years ago
- 2 comments
Labels: bug, help wanted
#52 - python 2.7 testing on travis
Issue -
State: closed - Opened by mcocdawc over 7 years ago
- 1 comment
Labels: maintenance
#51 - docstring for distance to
Issue -
State: open - Opened by mcocdawc over 7 years ago
#50 - Implement to_markdown method
Issue -
State: closed - Opened by mcocdawc over 7 years ago
- 1 comment
#49 - Implement ahead of time compilation with numba
Issue -
State: closed - Opened by mcocdawc over 7 years ago
- 1 comment
#48 - Help with strategy for searching alkyl chain conformers
Issue -
State: closed - Opened by Eldrad-Ulthran over 7 years ago
- 3 comments
#47 - Implement cjson
Issue -
State: closed - Opened by mcocdawc over 7 years ago
Labels: enhancement
#46 - Symbolic evaluation crashes for more than 2 assignments
Issue -
State: closed - Opened by Eldrad-Ulthran over 7 years ago
- 2 comments
Labels: bug
#45 - MAINT: Use 'e_x'.. instead of magic numbers
Issue -
State: closed - Opened by mcocdawc over 7 years ago
#44 - Analytical gradients for cartesian to zmat
Issue -
State: closed - Opened by mcocdawc over 7 years ago
#43 - Question: How to specify individual zmat generation
Issue -
State: closed - Opened by Eldrad-Ulthran over 7 years ago
- 3 comments
#42 - Changing default viewer ignored
Issue -
State: closed - Opened by Eldrad-Ulthran over 7 years ago
- 2 comments
Labels: bug
#41 - Analytical gradients for the conversion of zmatrices to cartesians
Issue -
State: closed - Opened by mcocdawc over 7 years ago
- 1 comment
Labels: enhancement
#40 - Implement proper substraction for zmatrices + equivalence classes
Issue -
State: closed - Opened by mcocdawc over 7 years ago
#39 - Append + concat with specified index
Issue -
State: closed - Opened by mcocdawc over 7 years ago
Labels: enhancement
#38 - Detect point groups
Issue -
State: closed - Opened by mcocdawc over 7 years ago
- 1 comment
Labels: enhancement
#37 - Write dev-doc
Issue -
State: closed - Opened by mcocdawc over 7 years ago
#36 - _jit_calc_singe_position as a static method
Issue -
State: closed - Opened by sgill2 over 7 years ago
- 1 comment
#35 - Include algebra_utilities into cartesian class
Issue -
State: closed - Opened by mcocdawc over 7 years ago
Labels: maintenance
#34 - Rewrite vibration module
Issue -
State: closed - Opened by mcocdawc over 7 years ago
Labels: maintenance
#33 - Improve symbolic computation
Issue -
State: closed - Opened by mcocdawc over 7 years ago
Labels: maintenance